ethyl 4-chloro-4-(oxan-3-yl)butanoate

C11H19ClO3 — CID 103440101

IUPACethyl 4-chloro-4-(oxan-3-yl)butanoate
SMILESCCOC(=O)CCC(Cl)C1CCCOC1
InChIInChI=1S/C11H19ClO3/c1-2-15-11(13)6-5-10(12)9-4-3-7-14-8-9/h9-10H,2-8H2,1H3
InChIKeyPWWSNQNQXQCTEW-UHFFFAOYSA-N
MW234.72 g/mol
LogP2.36
Rot. Bonds5

About ethyl 4-chloro-4-(oxan-3-yl)butanoate

ethyl 4-chloro-4-(oxan-3-yl)butanoate (PubChem CID 103440101) has the molecular formula C11H19ClO3 and a molecular weight of 234.72 g/mol. Its IUPAC name is ethyl 4-chloro-4-(oxan-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-chloro-4-(oxan-3-yl)butanoate
PubChem CID103440101
Molecular FormulaC11H19ClO3
Molecular Weight234.72 g/mol
Exact Mass234.10
IUPAC Nameethyl 4-chloro-4-(oxan-3-yl)butanoate
SMILESCCOC(=O)CCC(Cl)C1CCCOC1
InChIInChI=1S/C11H19ClO3/c1-2-15-11(13)6-5-10(12)9-4-3-7-14-8-9/h9-10H,2-8H2,1H3
InChIKeyPWWSNQNQXQCTEW-UHFFFAOYSA-N
XLogP2.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.72
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-hydroxy-3-[(3S)-oxan-3-yl]propanoate
CID 124508739
ethyl (2S)-2-amino-2-[(3R)-oxan-3-yl]acetate
CID 96668920
ethyl (2R)-2-amino-2-[(3S)-oxan-3-yl]acetate
CID 96668917
butyl 4-hydroxy-4-(oxan-3-yl)butanoate
CID 63739101
ethyl 3-(oxan-3-yl)-3-(propylamino)propanoate
CID 65236041
ethyl 2-(methylamino)-2-(oxan-3-yl)acetate
CID 63740066
ethyl 3-(oxan-3-ylamino)propanoate
CID 63363910
ethyl 2-(ethylamino)-2-(oxan-3-yl)acetate
CID 63740064
ethyl 3-[(3R)-oxolan-3-yl]propanoate
CID 86314190
ethyl (4R)-4-acetyloxy-4-cyclopentylbutanoate
CID 58212173
ethyl 4-[1-(oxolan-3-yl)ethylamino]butanoate
CID 104696501
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-3-yl)acetate
CID 71479909

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-4-(oxan-3-yl)butanoate?
The IUPAC name of ethyl 4-chloro-4-(oxan-3-yl)butanoate (CID 103440101) is ethyl 4-chloro-4-(oxan-3-yl)butanoate.
What is the SMILES notation for ethyl 4-chloro-4-(oxan-3-yl)butanoate?
The canonical SMILES for ethyl 4-chloro-4-(oxan-3-yl)butanoate is CCOC(=O)CCC(Cl)C1CCCOC1.
What is the InChIKey of ethyl 4-chloro-4-(oxan-3-yl)butanoate?
The InChIKey is PWWSNQNQXQCTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClO3/c1-2-15-11(13)6-5-10(12)9-4-3-7-14-8-9/h9-10H,2-8H2,1H3.
What are the key properties of ethyl 4-chloro-4-(oxan-3-yl)butanoate?
ethyl 4-chloro-4-(oxan-3-yl)butanoate has a molecular weight of 234.72 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-4-(oxan-3-yl)butanoate is sourced from PubChem (CID 103440101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).